(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione

C20H28O6 — CID 162915612

IUPAC(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
SMILESCC1=C(C(C)C)C[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4(C(=O)[C@H](C)CC[C@]34O)[C@@]12O
InChIInChI=1S/C20H28O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,23-25H,6-9H2,1-5H3/t11-,16+,17+,18-,19-,20-/m1/s1
InChIKeyUKRWFVKYGNPCSU-KQRWTWKLSA-N
MW364.44 g/mol
LogP1.26
Rot. Bonds1

About (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione

(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione (PubChem CID 162915612) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
PubChem CID162915612
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
SMILESCC1=C(C(C)C)C[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4(C(=O)[C@H](C)CC[C@]34O)[C@@]12O
InChIInChI=1S/C20H28O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,23-25H,6-9H2,1-5H3/t11-,16+,17+,18-,19-,20-/m1/s1
InChIKeyUKRWFVKYGNPCSU-KQRWTWKLSA-N
XLogP1.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione?
The IUPAC name of (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione (CID 162915612) is (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione.
What is the SMILES notation for (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione?
The canonical SMILES for (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione is CC1=C(C(C)C)C[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4(C(=O)[C@H](C)CC[C@]34O)[C@@]12O.
What is the InChIKey of (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione?
The InChIKey is UKRWFVKYGNPCSU-KQRWTWKLSA-N. The full InChI is InChI=1S/C20H28O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,23-25H,6-9H2,1-5H3/t11-,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione?
(1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione has a molecular weight of 364.44 g/mol, XLogP of 1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8S,11R)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione is sourced from PubChem (CID 162915612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).