(3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol

C20H32O5 — CID 162976911

IUPAC(3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol
SMILESC=C1CO[C@@H]2C=C(C)CC[C@H](O)[C@](C)(O)CC=C[C@](C)(O)CC[C@]12O
InChIInChI=1S/C20H32O5/c1-14-6-7-16(21)19(4,23)9-5-8-18(3,22)10-11-20(24)15(2)13-25-17(20)12-14/h5,8,12,16-17,21-24H,2,6-7,9-11,13H2,1,3-4H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyQWQCCBLIKLMUJQ-YHDCXSKOSA-N
MW352.47 g/mol
LogP2.00
Rot. Bonds

About (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol

(3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol (PubChem CID 162976911) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol.

Molecular Properties

Compound Name(3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol
PubChem CID162976911
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol
SMILESC=C1CO[C@@H]2C=C(C)CC[C@H](O)[C@](C)(O)CC=C[C@](C)(O)CC[C@]12O
InChIInChI=1S/C20H32O5/c1-14-6-7-16(21)19(4,23)9-5-8-18(3,22)10-11-20(24)15(2)13-25-17(20)12-14/h5,8,12,16-17,21-24H,2,6-7,9-11,13H2,1,3-4H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyQWQCCBLIKLMUJQ-YHDCXSKOSA-N
XLogP2.00
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol with MolForge

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Related Compounds

(3aR,6R,7E,10S,11R,14E,15aS)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol
CID 72945528
(1S,6S,8R,15R)-3,8,12-trimethyl-16-methylidene-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11-dien-15-ol
CID 162869434
(1R,2S,4Z,8E)-2,6,6,9-tetramethylcycloundeca-4,8-diene-1,2-diol
CID 177497934
(3aS,6R,7E,10E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162991444
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666
(1R,2R,5E,7E,11E)-2,8,12-trimethyl-5-prop-1-en-2-ylcyclotetradeca-5,7,11-triene-1,2-diol
CID 162859967
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
(1R,2S,5E,11R,12S)-1,5,9-trimethyl-12-[(2S)-2-methyloxiran-2-yl]-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-ol
CID 162889096
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(2R,6Z)-5-methyl-2-[(1R)-2-methylidenecyclopropyl]-2,3,4,8-tetrahydrooxocin-5-ol
CID 101339280

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol?
The IUPAC name of (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol (CID 162976911) is (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol.
What is the SMILES notation for (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol?
The canonical SMILES for (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol is C=C1CO[C@@H]2C=C(C)CC[C@H](O)[C@](C)(O)CC=C[C@](C)(O)CC[C@]12O.
What is the InChIKey of (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol?
The InChIKey is QWQCCBLIKLMUJQ-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H32O5/c1-14-6-7-16(21)19(4,23)9-5-8-18(3,22)10-11-20(24)15(2)13-25-17(20)12-14/h5,8,12,16-17,21-24H,2,6-7,9-11,13H2,1,3-4H3/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol?
(3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol has a molecular weight of 352.47 g/mol, XLogP of 2.00, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,10R,11S,15aR)-6,10,14-trimethyl-3-methylidene-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-3a,6,10,11-tetrol is sourced from PubChem (CID 162976911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).