(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one

C18H30O5 — CID 11198178

IUPAC(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one
SMILESC[C@H]1C(=O)CC[C@]2(C)CC[C@@H]3[C@H](OC(C)(C)OC[C@]3(C)O)[C@@]12O
InChIInChI=1S/C18H30O5/c1-11-13(19)7-9-16(4)8-6-12-14(18(11,16)21)23-15(2,3)22-10-17(12,5)20/h11-12,14,20-21H,6-10H2,1-5H3/t11-,12+,14-,16-,17-,18-/m0/s1
InChIKeyHNUQNPQDIRQFQH-PFAGNYMBSA-N
MW326.43 g/mol
LogP2.04
Rot. Bonds

About (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one

(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one (PubChem CID 11198178) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one.

Molecular Properties

Compound Name(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one
PubChem CID11198178
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one
SMILESC[C@H]1C(=O)CC[C@]2(C)CC[C@@H]3[C@H](OC(C)(C)OC[C@]3(C)O)[C@@]12O
InChIInChI=1S/C18H30O5/c1-11-13(19)7-9-16(4)8-6-12-14(18(11,16)21)23-15(2,3)22-10-17(12,5)20/h11-12,14,20-21H,6-10H2,1-5H3/t11-,12+,14-,16-,17-,18-/m0/s1
InChIKeyHNUQNPQDIRQFQH-PFAGNYMBSA-N
XLogP2.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one?
The IUPAC name of (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one (CID 11198178) is (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one.
What is the SMILES notation for (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one?
The canonical SMILES for (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one is C[C@H]1C(=O)CC[C@]2(C)CC[C@@H]3[C@H](OC(C)(C)OC[C@]3(C)O)[C@@]12O.
What is the InChIKey of (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one?
The InChIKey is HNUQNPQDIRQFQH-PFAGNYMBSA-N. The full InChI is InChI=1S/C18H30O5/c1-11-13(19)7-9-16(4)8-6-12-14(18(11,16)21)23-15(2,3)22-10-17(12,5)20/h11-12,14,20-21H,6-10H2,1-5H3/t11-,12+,14-,16-,17-,18-/m0/s1.
What are the key properties of (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one?
(5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one has a molecular weight of 326.43 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,7aS,11R,11aR,11bS)-5,11a-dihydroxy-2,2,5,7a,11-pentamethyl-4,5a,6,7,8,9,11,11b-octahydronaphtho[1,2-d][1,3]dioxepin-10-one is sourced from PubChem (CID 11198178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).