(4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one

C18H28O3 — CID 90956463

IUPAC(4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@H](C)[C@](C)(C2OCCO2)[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C18H28O3/c1-11(2)15-9-12(3)18(4,17-20-7-8-21-17)16-10-13(19)5-6-14(15)16/h12,14-17H,1,5-10H2,2-4H3/t12-,14+,15+,16-,18+/m1/s1
InChIKeyVKWQOJQDACRBIO-VUJCFQJHSA-N
MW292.42 g/mol
LogP3.58
Rot. Bonds2

About (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one

(4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one (PubChem CID 90956463) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
PubChem CID90956463
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@H](C)[C@](C)(C2OCCO2)[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C18H28O3/c1-11(2)15-9-12(3)18(4,17-20-7-8-21-17)16-10-13(19)5-6-14(15)16/h12,14-17H,1,5-10H2,2-4H3/t12-,14+,15+,16-,18+/m1/s1
InChIKeyVKWQOJQDACRBIO-VUJCFQJHSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one (CID 90956463) is (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one is C=C(C)[C@@H]1C[C@@H](C)[C@](C)(C2OCCO2)[C@@H]2CC(=O)CC[C@H]21.
What is the InChIKey of (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The InChIKey is VKWQOJQDACRBIO-VUJCFQJHSA-N. The full InChI is InChI=1S/C18H28O3/c1-11(2)15-9-12(3)18(4,17-20-7-8-21-17)16-10-13(19)5-6-14(15)16/h12,14-17H,1,5-10H2,2-4H3/t12-,14+,15+,16-,18+/m1/s1.
What are the key properties of (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
(4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7R,8S,8aR)-8-(1,3-dioxolan-2-yl)-7,8-dimethyl-5-prop-1-en-2-yl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 90956463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).