(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol

C20H30O3 — CID 50905108

IUPAC(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2CO
InChIInChI=1S/C20H30O3/c1-11(2)12-9-13-14(10-21)18-19(3,4)7-6-8-20(18,5)15(13)17(23)16(12)22/h9,11,14,18,21-23H,6-8,10H2,1-5H3/t14-,18-,20+/m0/s1
InChIKeyZCZDZXZXVZIQLU-ADLFWFRXSA-N
MW318.46 g/mol
LogP4.39
Rot. Bonds2

About (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol

(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol (PubChem CID 50905108) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol.

Molecular Properties

Compound Name(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
PubChem CID50905108
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2CO
InChIInChI=1S/C20H30O3/c1-11(2)12-9-13-14(10-21)18-19(3,4)7-6-8-20(18,5)15(13)17(23)16(12)22/h9,11,14,18,21-23H,6-8,10H2,1-5H3/t14-,18-,20+/m0/s1
InChIKeyZCZDZXZXVZIQLU-ADLFWFRXSA-N
XLogP4.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol with MolForge

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Related Compounds

(8R,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 172653390
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
cyclohexa-3,5-diene-1,2-dione;(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 21140758
(4bS,8aS,9R)-1-hydroxy-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-dione
CID 50908345
(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 122632365
(1R,8S,10S)-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
CID 162931432
4,6-dihydroxy-3-(1-hydroxypropan-2-yl)-7,7,10a-trimethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde
CID 163112679
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
CID 101257727

Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol?
The IUPAC name of (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol (CID 50905108) is (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol.
What is the SMILES notation for (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol?
The canonical SMILES for (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol is CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2CO.
What is the InChIKey of (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol?
The InChIKey is ZCZDZXZXVZIQLU-ADLFWFRXSA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)12-9-13-14(10-21)18-19(3,4)7-6-8-20(18,5)15(13)17(23)16(12)22/h9,11,14,18,21-23H,6-8,10H2,1-5H3/t14-,18-,20+/m0/s1.
What are the key properties of (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol?
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol has a molecular weight of 318.46 g/mol, XLogP of 4.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol is sourced from PubChem (CID 50905108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).