(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C21H34O6 — CID 11901022

IUPAC(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCCCO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@@H]1[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H34O6/c1-2-13-22-17-16(15-14-23-20(25-15)9-5-3-6-10-20)24-19-18(17)26-21(27-19)11-7-4-8-12-21/h15-19H,2-14H2,1H3/t15-,16+,17+,18+,19-/m0/s1
InChIKeyRHQNYCLFCSCTDW-VHPHOLNESA-N
MW382.50 g/mol
LogP3.66
Rot. Bonds4

About (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 11901022) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID11901022
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCCCO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@@H]1[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H34O6/c1-2-13-22-17-16(15-14-23-20(25-15)9-5-3-6-10-20)24-19-18(17)26-21(27-19)11-7-4-8-12-21/h15-19H,2-14H2,1H3/t15-,16+,17+,18+,19-/m0/s1
InChIKeyRHQNYCLFCSCTDW-VHPHOLNESA-N
XLogP3.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Related Compounds

(3aR,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 100870017
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-pentoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 7388002
5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 3507612
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(2-methylpropoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11873459
(3aS,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11898729
(3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 25425895
(3aR,5S,6R,6aS)-6-[(4-butoxyphenyl)methoxy]-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 100878862
[(3aS,5R,6S,6aS)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 95796264
[(3aR,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-yl] acetate
CID 11898758
(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 92509162
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 124767583
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-methoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 40837222

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 11901022) is (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is CCCO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@@H]1[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is RHQNYCLFCSCTDW-VHPHOLNESA-N. The full InChI is InChI=1S/C21H34O6/c1-2-13-22-17-16(15-14-23-20(25-15)9-5-3-6-10-20)24-19-18(17)26-21(27-19)11-7-4-8-12-21/h15-19H,2-14H2,1H3/t15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 382.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 11901022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).