(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one

C20H32O5 — CID 122196282

IUPAC(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1=O
InChIInChI=1S/C20H32O5/c1-12(2)20-7-6-18(4,25-20)16(23)9-15(22)13(3)8-14(21)10-19(5)17(11-20)24-19/h8,12,14,16-17,21,23H,6-7,9-11H2,1-5H3/b13-8+/t14-,16-,17-,18-,19-,20+/m1/s1
InChIKeyYCQANNMZZHKNIZ-ZLIHTVQJSA-N
MW352.47 g/mol
LogP2.53
Rot. Bonds1

About (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one

(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one (PubChem CID 122196282) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one.

Molecular Properties

Compound Name(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
PubChem CID122196282
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
SMILESC/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1=O
InChIInChI=1S/C20H32O5/c1-12(2)20-7-6-18(4,25-20)16(23)9-15(22)13(3)8-14(21)10-19(5)17(11-20)24-19/h8,12,14,16-17,21,23H,6-7,9-11H2,1-5H3/b13-8+/t14-,16-,17-,18-,19-,20+/m1/s1
InChIKeyYCQANNMZZHKNIZ-ZLIHTVQJSA-N
XLogP2.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one?
The IUPAC name of (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one (CID 122196282) is (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one.
What is the SMILES notation for (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one?
The canonical SMILES for (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one is C/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC1=O.
What is the InChIKey of (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one?
The InChIKey is YCQANNMZZHKNIZ-ZLIHTVQJSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(2)20-7-6-18(4,25-20)16(23)9-15(22)13(3)8-14(21)10-19(5)17(11-20)24-19/h8,12,14,16-17,21,23H,6-7,9-11H2,1-5H3/b13-8+/t14-,16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one?
(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one has a molecular weight of 352.47 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one is sourced from PubChem (CID 122196282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).