benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C36H44O4 — CID 90904145

IUPACbenzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESC=c1c(O)c(O)cc2c1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H44O4/c1-23-25-12-13-28-34(4,26(25)20-27(37)30(23)38)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(39)40-22-24-10-8-7-9-11-24/h7-13,20,29,37-38H,1,14-19,21-22H2,2-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyOFIVYTVEKITOHO-WFVGHVPHSA-N
MW540.74 g/mol
LogP6.64
Rot. Bonds3

About benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 90904145) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID90904145
Molecular FormulaC36H44O4
Molecular Weight540.74 g/mol
Exact Mass540.32
IUPAC Namebenzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESC=c1c(O)c(O)cc2c1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H44O4/c1-23-25-12-13-28-34(4,26(25)20-27(37)30(23)38)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(39)40-22-24-10-8-7-9-11-24/h7-13,20,29,37-38H,1,14-19,21-22H2,2-6H3/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyOFIVYTVEKITOHO-WFVGHVPHSA-N
XLogP6.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Related Compounds

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N,2,4a,6a,6a,14a-hexamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91190512
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91160920
10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonitrile
CID 123626374
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
CID 123960568
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(2H-tetrazol-5-yl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
CID 123240568
ethyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-phenylmethoxy-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145300928
diethoxyphosphoryl (2R,4aS,6aR,6aS,14aS,14bR)-11-cyclopropylidene-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 145435960
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 10411574
(6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonic acid
CID 59546534
(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane
CID 143767435
(2R,4aS,6aR,6aS,14aS,14bR)-8-diethoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-diphenoxyphosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-8-di(propan-2-yloxy)phosphoryl-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 158468613
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 90904145) is benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is C=c1c(O)c(O)cc2c1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is OFIVYTVEKITOHO-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H44O4/c1-23-25-12-13-28-34(4,26(25)20-27(37)30(23)38)17-19-36(6)29-21-33(3,15-14-32(29,2)16-18-35(28,36)5)31(39)40-22-24-10-8-7-9-11-24/h7-13,20,29,37-38H,1,14-19,21-22H2,2-6H3/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 540.74 g/mol, XLogP of 6.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 90904145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).